{"id":15742,"npaid":"NPA015742","original_name":"(+)-viridicatumtoxin B","mol_formula":"C30H29NO10","mol_weight":"563.5590","exact_mass":"563.1791","inchikey":"WUFPHUQCGWRGKE-OIFRRMEBSA-N","smiles":"CC1=CCCC([C@@]12CC3=C4C(=C(C5=C3C2=C(C=C5O)OC)O)C(=O)[C@@]6(C(=C(C(=O)C[C@@]6(C4=O)O)C(=O)N)O)O)(C)C","cluster_id":1187,"node_id":1010,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C30H29NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,32,34,36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t28-,29-,30+/m0/s1","m_plus_h":"564.1864","m_plus_na":"586.1683","origin_reference":{"doi":"10.1038/ja.2008.84","pmid":19168978,"authors":"Zheng, Chang-Ji; Yu, Hyung-Eun; Kim, Eun-Hee; Kim, Won-Gon","title":"Viridicatumtoxin B, a new anti-MRSA agent from Penicillium sp. FR11","journal":"Journal of Antibiotics","year":2008,"volume":"61","issue":"10","pages":"633-637"},"origin_organism":{"id":1332,"type":"Fungus","genus":"Penicillium","species":"sp. FR11","taxon":{"id":1239,"name":"Penicillium","rank":"genus","taxon_db":"mycobank","external_id":"9257","ncbi_id":5073,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/ja.2008.84","structure_smiles":"CC1=CCCC([C@@]12CC3=C4C(=C(C5=C3C2=C(C=C5O)OC)O)C(=O)[C@@]6(C(=C(C(=O)C[C@@]6(C4=O)O)C(=O)N)O)O)(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008236"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000181","name":"Tetracyclines","chemont_id":"CHEMONTID:0000181","description":"Polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups."},"smiles":"COC1=C2C3=C(C(O)=C1)C(O)=C1C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@]4(O)C(=O)C1=C3C[C@]21C(C)=CCCC1(C)C","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=WUFPHUQCGWRGKE-OIFRRMEBSA-N","subclass":null,"ancestors":["1,2-diols","1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alkyl aryl ethers","Anisoles","Anthracenecarboxylic acids and derivatives","Anthracenes","Anthraquinones","Aryl alkyl ketones","Aryl ketones","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic ketones","Cyclohexenones","Enols","Ethers","Hydrocarbon derivatives","Ketones","Naphthacenes","Naphthalenes","Naphthols and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenylpropanoids and polyketides","Polyols","Primary carboxylic acid amides","Quinones","Tertiary alcohols","Tetracenequinones","Tetracyclines","Tetralins","Vinylogous acids"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.","substituents":["Tetracycline","Tetracenequinone","Anthracene carboxylic acid or derivatives","9,10-anthraquinone","1,4-anthraquinone","1-naphthol","Tetralin","Naphthalene","Quinone","Phenol ether","Anisole","Aryl alkyl ketone","Aryl ketone","Phenol","Cyclohexenone","Alkyl aryl ether","1-hydroxy-2-unsubstituted benzenoid","Benzenoid","Tertiary alcohol","Vinylogous acid","Primary carboxylic acid amide","Carboxamide group","Cyclic ketone","1,2-diol","Ketone","Polyol","Carboxylic acid derivative","Enol","Ether","Carbonyl group","Organooxygen compound","Hydrocarbon derivative","Organic oxide","Organonitrogen compound","Alcohol","Organic nitrogen compound","Organic oxygen compound","Aromatic homopolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000181","name":"Tetracyclines","chemont_id":"CHEMONTID:0000181","description":"Polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000155","name":"Tetracenequinones","chemont_id":"CHEMONTID:0000155","description":"Polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001911","name":"Anthracenecarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001911","description":"Organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000151","name":"Anthraquinones","chemont_id":"CHEMONTID:0000151","description":"Organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002441","name":"Naphthols and derivatives","chemont_id":"CHEMONTID:0002441","description":"Naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000048","name":"Tetralins","chemont_id":"CHEMONTID:0000048","description":"Polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002495","name":"Quinones","chemont_id":"CHEMONTID:0002495","description":"Compounds having a fully conjugated cyclic dione structure, such as that of benzoquinones, derived from aromatic compounds by conversion of an even number of number of -CH= groups into -C(=O)- groups with any necessary rearrangement of double bonds (polycyclic and heterocyclic analogues are included)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003671","name":"Aryl alkyl ketones","chemont_id":"CHEMONTID:0003671","description":"Ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004325","name":"Cyclohexenones","chemont_id":"CHEMONTID:0004325","description":"Compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001662","name":"Primary carboxylic acid amides","chemont_id":"CHEMONTID:0001662","description":"Compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000132","name":"Enols","chemont_id":"CHEMONTID:0000132","description":"Compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homopolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["quinone (CHEBI:36141)","tetracenes (CHEBI:51270)","carbonyl compound (CHEBI:36586)","anthracenes (CHEBI:46955)","anthraquinone (CHEBI:22580)","naphthols (CHEBI:25392)","tetralins (CHEBI:36786)","methoxybenzene (CHEBI:51683)","aromatic ketone (CHEBI:76224)","phenols (CHEBI:33853)","aromatic ether (CHEBI:35618)","cyclohexenones (CHEBI:48953)","enone (CHEBI:51689)","enol (CHEBI:33823)","tertiary alcohol (CHEBI:26878)","polyol (CHEBI:26191)","carboxamide (CHEBI:37622)","organic oxide (CHEBI:25701)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","tetracyclines (CHEBI:26895)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","naphthalenes (CHEBI:25477)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ketone (CHEBI:17087)","cyclic ketone (CHEBI:3992)","ether (CHEBI:25698)","organic acid (CHEBI:64709)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Other polyketide meroterpenoids"],"pathway_results":["Polyketides","Terpenoids"],"superclass_results":["Meroterpenoids"]}}